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Title: Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers

Abstract

The permeability of multicomponent phospholipid bilayers in the gel phase is investigated via molecular dynamics simulation. The physical role of the different molecules is probed by comparing multiple mixed-component bilayers containing distearylphosphatidylcholine (DSPC) with varying amounts of either the emollient isostearyl isostearate or long-chain alcohol (dodecanol, octadecanol, or tetracosanol) molecules. Permeability is found to depend on both the tail packing density and hydrogen bonding between lipid headgroups and water. Whereas the addition of emollient or alcohol molecules to a gel-phase DSPC bilayer can increase the tail packing density, it also disturbed the hydrogen-bonding network, which in turn can increase interfacial water dynamics. In conclusion, these phenomena have opposing effects on bilayer permeability, which is found to depend on the balance between enhanced tail packing and decreased hydrogen bonding.

Authors:
ORCiD logo [1];  [2];  [2];  [3];  [3];  [3]; ORCiD logo [2]
+ Show Author Affiliations
  1. Vanderbilt Univ., Nashville, TN (United States); Delft Univ. of Technology, Delft (The Netherlands)
  2. Vanderbilt Univ., Nashville, TN (United States)
  3. GlaxoSmithKline Consumer Healthcare, Warren, NJ (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1480431
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 122; Journal Issue: 12; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Hartkamp, Remco, Moore, Timothy C., Iacovella, Christopher R., Thompson, Michael A., Bulsara, Pallav A., Moore, David J., and McCabe, Clare. Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers. United States: N. p., 2018. Web. doi:10.1021/acs.jpcb.8b00747.
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Hartkamp, Remco, Moore, Timothy C., Iacovella, Christopher R., Thompson, Michael A., Bulsara, Pallav A., Moore, David J., & McCabe, Clare. Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers. United States. https://doi.org/10.1021/acs.jpcb.8b00747
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Hartkamp, Remco, Moore, Timothy C., Iacovella, Christopher R., Thompson, Michael A., Bulsara, Pallav A., Moore, David J., and McCabe, Clare. Mon . "Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers". United States. https://doi.org/10.1021/acs.jpcb.8b00747. https://www.osti.gov/servlets/purl/1480431.
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@article{osti_1480431,
title = {Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers},
author = {Hartkamp, Remco and Moore, Timothy C. and Iacovella, Christopher R. and Thompson, Michael A. and Bulsara, Pallav A. and Moore, David J. and McCabe, Clare},
abstractNote = {The permeability of multicomponent phospholipid bilayers in the gel phase is investigated via molecular dynamics simulation. The physical role of the different molecules is probed by comparing multiple mixed-component bilayers containing distearylphosphatidylcholine (DSPC) with varying amounts of either the emollient isostearyl isostearate or long-chain alcohol (dodecanol, octadecanol, or tetracosanol) molecules. Permeability is found to depend on both the tail packing density and hydrogen bonding between lipid headgroups and water. Whereas the addition of emollient or alcohol molecules to a gel-phase DSPC bilayer can increase the tail packing density, it also disturbed the hydrogen-bonding network, which in turn can increase interfacial water dynamics. In conclusion, these phenomena have opposing effects on bilayer permeability, which is found to depend on the balance between enhanced tail packing and decreased hydrogen bonding.},
doi = {10.1021/acs.jpcb.8b00747},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 12,
volume = 122,
place = {United States},
year = {2018},
month = {3}
}
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Publisher's Version of Record
https://doi.org/10.1021/acs.jpcb.8b00747
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